3-{5-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 770884
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n1n(c(c(c1C)CCC(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1)C)C
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H27N5O3/c1-13-17(14(2)22(3)20-13)6-7-18(25)23-9-4-10-24-16(12-23)11-15(21-24)5-8-19(26)27/h11H,4-10,12H2,1-3H3,(H,26,27)
• InChIKey: DAPYDTLVTUUFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[3-(trimethylpyrazol-4-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.024466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1999353
• LogD (pH = 7.4): -2.82181
• Log P: -0.036914423
• Molar Refractivity: 124.0015 cm^3
• Polarizability: 38.279858 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -2.23
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6